CID 1988725

2-[(difluoromethyl)sulfanyl]benzoic acid

Structural Information

Molecular Formula
C8H6F2O2S
SMILES
C1=CC=C(C(=C1)C(=O)O)SC(F)F
InChI
InChI=1S/C8H6F2O2S/c9-8(10)13-6-4-2-1-3-5(6)7(11)12/h1-4,8H,(H,11,12)
InChIKey
JJFFRJTXRATUEE-UHFFFAOYSA-N
Compound name
2-(difluoromethylsulfanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

204.00566 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.01294 136.2
[M+Na]+ 226.99488 144.2
[M-H]- 202.99838 136.2
[M+NH4]+ 222.03948 154.9
[M+K]+ 242.96882 141.1
[M+H-H2O]+ 187.00292 129.0
[M+HCOO]- 249.00386 150.7
[M+CH3COO]- 263.01951 180.9
[M+Na-2H]- 224.98033 137.1
[M]+ 204.00511 135.1
[M]- 204.00621 135.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe